3,5-Diiodothyroacetic Acid - ≥98% , CAS No.1155-40-4

CAS: 1155-40-4 Cat. No.: D351896 Molecular Weight: 496.04 EC Number: 214-582-0

GRADE & PURITY ≥98%

Synonyms

EINECS 214-582-0 | 4-(4-Hydroxyphenoxy)-3,5-diiodophenylacetic acid | US10322118, Entry 3 | PD057807 | BCP34165 | BDBM398045 | NSC 90463 | [4-(p-Hydroxyphenoxy)-3,5-diiodophenyl]acetic Acid | Benzeneacetic acid, 4-(4-hydroxyphenoxy)-3,5-diiodo- | 4-(4-Hyd

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3,5-Diiodothyroacetic Acid is the acetic acid analog of Thyroxine and a potent impurity.

Specifications

Synonyms

EINECS 214-582-0 | 4-(4-Hydroxyphenoxy)-3, 5-diiodophenylacetic acid | US10322118, Entry 3 | PD057807 | BCP34165 | BDBM398045 | NSC 90463 | [4-(p-Hydroxyphenoxy)-3, 5-diiodophenyl]acetic Acid | Benzeneacetic acid, 4-(4-hydroxyphenoxy)-3, 5-diiodo- | 4-(4-Hyd

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528758023
• Canonical Smiles: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(=O)O)I
• IUPAC Name: 2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetic acid
• InChIKey: KKJBNMLZBHFYAE-UHFFFAOYSA-N
• INCHI: 1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)
• Isomeric SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(=O)O)I
• Molecular Weight: 496.04
• Reaxy-Rn: 2595944
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2595944&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 211-215° C
• Molecular Weight: 496.030 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 495.867 Da
• Monoisotopic Mass: 495.867 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1